REMARK Name = BDB041567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.933 0.749 -0.118 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.003 2.090 -0.167 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.109 2.699 0.276 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.193 1.998 0.790 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.173 0.598 0.857 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -3.002 -0.006 0.366 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.476 -1.198 -1.931 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.044 -2.421 -1.364 0.00 0.00 +0.017 A ATOM 9 C LIG 1 1.765 -2.562 -0.789 0.00 0.00 +0.061 A ATOM 10 C LIG 1 0.938 -1.442 -0.788 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -0.447 -1.273 -0.250 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.750 0.115 -0.548 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.295 0.755 -1.209 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.400 1.880 -1.660 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.368 -0.241 -1.348 0.00 0.00 +0.043 A ATOM 16 C LIG 1 2.616 -0.090 -1.921 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 1.327 -3.864 -0.172 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.035 -4.177 -0.469 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.413 -3.852 1.184 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.067 -4.931 -0.586 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 4.860 -1.079 -2.540 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 7.423 -0.263 1.627 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.251 0.090 0.151 0.00 0.00 +0.000 C ATOM 24 C LIG 1 5.994 -0.568 -0.438 0.00 0.00 +0.088 C ATOM 25 N LIG 1 5.729 -0.135 -1.822 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.944 0.181 -2.585 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.174 -0.594 -2.122 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.496 -0.314 -0.654 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -5.380 -0.261 1.471 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -6.819 0.314 1.307 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -7.324 -1.007 0.967 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -5.975 -1.402 0.594 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.112 -0.648 2.943 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -4.200 -1.822 3.096 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.566 -3.052 3.583 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.858 -3.460 4.066 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -3.456 -3.836 3.510 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -2.460 -3.139 3.016 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -2.922 -1.869 2.778 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -3.118 4.098 0.200 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.134 4.313 0.005 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.974 4.601 -0.878 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -3.272 4.586 -2.244 0.00 0.00 +0.033 C BRANCH 43 44 ATOM 44 C LIG 1 -2.562 5.896 -2.588 0.00 0.00 +0.120 C BRANCH 44 45 ATOM 45 C LIG 1 -1.490 6.245 -1.651 0.00 0.00 +0.063 C ATOM 46 N LIG 1 -0.667 6.558 -0.895 0.00 0.00 -0.197 NA ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 12